MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01324518

Type: Neutral
Formula: C₁₆H₈F₅N₃O₂

SMILES:

Fc1c(NC(=O)COc2ncnc3c2cccc3)c(F)c(F)c(F)c1F

InChI:

InChI=1/C16H8F5N3O2/c17-10-11(18)13(20)15(14(21)12(10)19)24-9(25)5-26-16-7-3-1-2-4-8(7)22-6-23-16/h1-4,6H,5H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0468 kcal/mol

Physical Properties
Molecular Weight: 369.249 g/mol	logS: -5.96739	SlogP: 3.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0473298	Sterimol/B1: 2.56078	Sterimol/B2: 3.91993	Sterimol/B3: 3.95936
Sterimol/B4: 7.39905	Sterimol/L: 17.1364

Surface and Volume Properties
Accessible surface: 554.448	Positive charged surface: 275.244	Negative charged surface: 273.713	Volume: 278.75
Hydrophobic surface: 435.431	Hydrophilic surface: 119.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.